Please use this identifier to cite or link to this item: https://hdl.handle.net/11499/3968
Title: Theoretical investigation of triazine based a star shape pyrrole monomer
Authors: Kiraz, Asli Ozturk
Kara, İzzet
Ak, Metin
Cetisli, Halil
Kolsuz, Nuri
Keywords: Theoretical calculations
Star-shaped polymers
Star-shaped molecules
Physicochemical properties
2,4,6-trichloro-1,3,5-triazine
s-Triazines
Density functional theory
HF
DFT
Publisher: Taylor & Francis
Abstract: In this work, we report a comprehensive theoretical investigation of electroactive star shaped pyrrole functionalized triazine monomer with two main goals. First goal of this work is to explore the physical and chemical properties of the monomer, then to investigate correlation between the experimental and the theoretical properties of monomer. The scale factor which is calculated from B3LYP/cc-pVDZ was determined as 0.985 for FT-IR and it is an important and reliable contribution to the literature. It is determined that the most appropriate basis set for this molecule. The other novel objective of this research is to investigate temperature effect on displacement of chlorine atoms in 2,4,6-trichloro-1,3,5-triazine. This method applied for the first time in the literature for triazines is especially crucial to the synthesis of unsymmetrical triazines.
URI: https://hdl.handle.net/11499/3968
ISSN: 1060-1325
Appears in Collections:Eğitim Fakültesi Koleksiyonu
Fen-Edebiyat Fakültesi Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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